(5aR,9aS)-N-benzyl-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid

C21H30F3N3O5 — CID 127022912

IUPAC(5aR,9aS)-N-benzyl-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCO[C@@H]2CN(C(=O)NCc3ccccc3)CC[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O3.C2HF3O2/c1-24-11-9-21-10-12-25-18-15-22(8-7-17(18)14-21)19(23)20-13-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,17-18H,7-15H2,1H3,(H,20,23);(H,6,7)/t17-,18-;/m1./s1
InChIKeyIBXZHSNSODVMGO-JAXOOIEVSA-N
MW461.48 g/mol
LogP2.20
Rot. Bonds5

About (5aR,9aS)-N-benzyl-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid

(5aR,9aS)-N-benzyl-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127022912) has the molecular formula C21H30F3N3O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is (5aR,9aS)-N-benzyl-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5aR,9aS)-N-benzyl-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127022912
Molecular FormulaC21H30F3N3O5
Molecular Weight461.48 g/mol
Exact Mass461.21
IUPAC Name(5aR,9aS)-N-benzyl-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCO[C@@H]2CN(C(=O)NCc3ccccc3)CC[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O3.C2HF3O2/c1-24-11-9-21-10-12-25-18-15-22(8-7-17(18)14-21)19(23)20-13-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,17-18H,7-15H2,1H3,(H,20,23);(H,6,7)/t17-,18-;/m1./s1
InChIKeyIBXZHSNSODVMGO-JAXOOIEVSA-N
XLogP2.20
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5aR,9aS)-N-benzyl-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-N-benzyl-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (5aR,9aS)-N-benzyl-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid (CID 127022912) is (5aR,9aS)-N-benzyl-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5aR,9aS)-N-benzyl-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5aR,9aS)-N-benzyl-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid is COCCN1CCO[C@@H]2CN(C(=O)NCc3ccccc3)CC[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (5aR,9aS)-N-benzyl-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IBXZHSNSODVMGO-JAXOOIEVSA-N. The full InChI is InChI=1S/C19H29N3O3.C2HF3O2/c1-24-11-9-21-10-12-25-18-15-22(8-7-17(18)14-21)19(23)20-13-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,17-18H,7-15H2,1H3,(H,20,23);(H,6,7)/t17-,18-;/m1./s1.
What are the key properties of (5aR,9aS)-N-benzyl-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
(5aR,9aS)-N-benzyl-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 461.48 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-N-benzyl-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).